Top Papers
Explaining reaction coordinates of alanine dipeptide isomerization obtained from deep neural networks using Explainable Artificial Intelligence (XAI)
marcotcr/lime
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A method for obtaining appropriate reaction coordinates is required to identify transition states distinguishing product and reactant in complex molecular systems.
Chemical Physics Soft Condensed Matter
Quantum computing with Qiskit
We describe Qiskit, a software development kit for quantum information science.
Quantum Physics Emerging Technologies
Optimal synthesis into fixed XX interactions
We describe an optimal procedure, as well as its efficient software implementation, for exact and approximate synthesis of two-qubit unitary operations into any prescribed discrete family of XX-type interactions and local gates.
Quantum Physics Symplectic Geometry 81Q99, 53D45
Software Mitigation of Crosstalk on Noisy Intermediate-Scale Quantum Computers
Our goal is to mitigate the application impact of crosstalk noise through software techniques.
Quantum Physics Emerging Technologies
Exact and practical pattern matching for quantum circuit optimization
An important building block for many quantum circuit optimization techniques is pattern matching, where given a large and a small quantum circuit, we are interested in finding all maximal matches of the small circuit, called pattern, in the large circuit, considering pairwise commutation of quantum gates.
Quantum Physics Data Structures and Algorithms
Modified Shallow Water Equations for significantly varying seabeds
The novel system is a non-dispersive non-hydrostatic extension of the classical Saint-Venant equations.
Classical Physics Analysis of PDEs Numerical Analysis Computational Physics Fluid Dynamics
deepxde
lululxvi/deepxde
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A library for scientific machine learning and physics-informed learning
Computational Physics
ELECTRODE: An electrochemistry package for atomistic simulations
Here we present a feature-rich CPM implementation, called ELECTRODE, for the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), which includes a constrained charge method and a thermo-potentiostat.
Chemical Physics Computational Physics
TensorNetwork on TensorFlow: Entanglement Renormalization for quantum critical lattice models
We use the MERA to approximate the ground state wave function of the infinite, one-dimensional transverse field Ising model at criticality, and extract conformal data from the optimized ansatz.
Computational Physics
